pyrazophos_CONF247_octanol

Title:	pyrazophos_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397701
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H20N3O5PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
pyrazophos_CONF247_octanol
S	2.935980	1.486447	1.344019
P	3.239750	0.026937	0.140884
O	1.964448	-0.378098	-0.794141
O	3.597416	-1.387865	0.764556
O	4.346405	0.192573	-0.982219
O	-5.063024	0.718244	-1.464038
O	-6.019300	-0.358796	0.235546
N	-1.360502	-0.250366	-0.381336
N	-2.087800	-1.122106	1.697055
N	-0.256287	-0.014825	-1.095711
C	-1.097674	-0.829923	0.847724
C	-3.641745	-0.275389	0.085686
C	-2.610477	0.024442	-0.764555
C	-3.324656	-0.867276	1.358118
C	0.706910	-0.457108	-0.316617
C	0.271977	-0.981704	0.906629
C	-4.359431	-1.213536	2.377794
C	-5.028615	0.011231	-0.346228
C	4.351377	-1.525918	1.988296
C	4.432933	1.387124	-1.794892
C	-6.348792	1.034706	-2.025360
C	5.806408	-1.171754	1.812216
C	5.555096	2.274638	-1.323985
C	-6.114594	1.826397	-3.285674
H	-2.724045	0.469382	-1.742564
H	0.849362	-1.406101	1.710164
H	-4.976408	-0.354369	2.639396
H	-5.029630	-1.995873	2.022443
H	-3.861568	-1.569214	3.276972
H	4.234042	-2.572041	2.265455
H	3.886817	-0.917646	2.766789
H	3.482322	1.924248	-1.792665
H	4.607132	1.034062	-2.810218
H	-6.892531	0.111938	-2.237511
H	-6.929590	1.612350	-1.303474
H	6.335056	-1.388928	2.741146
H	5.950196	-0.112329	1.596359
H	6.269858	-1.757551	1.018401
H	5.637209	3.130054	-1.995204
H	6.510457	1.750464	-1.333003
H	5.371980	2.653162	-0.319169
H	-5.586799	2.759154	-3.085033
H	-5.548562	1.255981	-4.022606
H	-7.077732	2.078914	-3.729494

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.915719
P2	O5	1.585396
P2	O3	1.632397
P2	O4	1.586996
O3	C15	1.347469
O4	C19	1.443972
O5	C20	1.447369
O6	C18	1.323084
O6	C21	1.438204
O7	C18	1.206995
N8	N10	1.336077
N8	C11	1.384035
N8	C13	1.335969
N9	C14	1.307528
N9	C11	1.336818
N10	C15	1.315428
C11	C16	1.379294
C12	C18	1.480577
C12	C14	1.438735
C12	C13	1.369789
C13	H25	1.080449
C14	C17	1.493451
C15	C16	1.400249
C16	H26	1.076640
C17	H29	1.087610
C17	H27	1.089617
C17	H28	1.089721
C19	C22	1.507830
C19	H31	1.091724
C19	H30	1.088558
C20	C23	1.506215
C20	H33	1.088983
C20	H32	1.091865
C21	H35	1.091842
C21	C24	1.506657
C21	H34	1.091861
C22	H37	1.090711
C22	H36	1.090662
C22	H38	1.089994
C23	H41	1.089251
C23	H39	1.090419
C23	H40	1.089750
C24	H42	1.090349
C24	H43	1.090337
C24	H44	1.090127

Solvation input


CPCM Dielectric	-0.03007630Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1825.71422853	Eh
Nuclear Repulsion	2438.23147595	Eh
Electronic Energy	-4263.94570448	Eh
One Electron Energy	-7353.16659105	Eh
Two Electron Energy	3089.22088657	Eh
Potential Energy	-3645.42134856	Eh
Kinetic Energy	1819.70712003	Eh
Virial Ratio	2.00330114
Dispersion correction	-0.019640772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62426	-1.43585	0.18841
y	5.85173	-5.57215	0.27958
z	-4.48103	3.40379	-1.07724
μ [Debye]			2.86908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1825.71422853	Eh
Final Single Point Energy	-1825.7338693
CPCM Dielectric	-0.0300763	Eh
Nuclear Repulsion	2438.23147595	Eh
Dispersion correction	-0.019640772	Eh

Report data

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